MMsINC Database Search


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MMsINC code: MMs02466628

Type: Neutral
Formula: C₁₆H₂₁N₃+2

SMILES:

[N+](NC(=[NH2+])c1ccccc1)(Cc1ccccc1)(C)C

InChI:

InChI=1/C16H20N3/c1-19(2,13-14-9-5-3-6-10-14)18-16(17)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H2,17,18)/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.151 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -3.35471	SlogP: 1.2399	Reactive groups: 0

Topological Properties
Globularity: 0.102018	Sterimol/B1: 1.60293	Sterimol/B2: 2.26244	Sterimol/B3: 5.67547
Sterimol/B4: 5.68482	Sterimol/L: 16.2859

Surface and Volume Properties
Accessible surface: 515.964	Positive charged surface: 351.238	Negative charged surface: 164.726	Volume: 279.875
Hydrophobic surface: 433.019	Hydrophilic surface: 82.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02466629
NCID-ZINC05493198